ditert-butyl 2-[4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]propanedioate

C22H39NO7S — CID 10322075

IUPACditert-butyl 2-[4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]propanedioate
SMILESCC(=O)SCC(CCC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H39NO7S/c1-14(24)31-13-15(23-19(27)30-22(8,9)10)11-12-16(17(25)28-20(2,3)4)18(26)29-21(5,6)7/h15-16H,11-13H2,1-10H3,(H,23,27)
InChIKeyIFJQNCCUHNHWQR-UHFFFAOYSA-N
MW461.62 g/mol
LogP4.24
Rot. Bonds8

About ditert-butyl 2-[4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]propanedioate

ditert-butyl 2-[4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]propanedioate (PubChem CID 10322075) has the molecular formula C22H39NO7S and a molecular weight of 461.62 g/mol. Its IUPAC name is ditert-butyl 2-[4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]propanedioate
PubChem CID10322075
Molecular FormulaC22H39NO7S
Molecular Weight461.62 g/mol
Exact Mass461.24
IUPAC Nameditert-butyl 2-[4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]propanedioate
SMILESCC(=O)SCC(CCC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H39NO7S/c1-14(24)31-13-15(23-19(27)30-22(8,9)10)11-12-16(17(25)28-20(2,3)4)18(26)29-21(5,6)7/h15-16H,11-13H2,1-10H3,(H,23,27)
InChIKeyIFJQNCCUHNHWQR-UHFFFAOYSA-N
XLogP4.24
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.62
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
CID 142747746
4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid
CID 23615133
S-[4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
CID 123663296
S-[2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
CID 140880775
S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate
CID 11077758
S-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
CID 85393804
S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] ethanethioate
CID 59924169
(3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 118280254
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate
CID 122636419
tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]disulfanyl]hexanoate
CID 11764688
3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 17039381
tert-butyl N-(1-iodopentan-2-yl)carbamate
CID 130004386

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]propanedioate?
The IUPAC name of ditert-butyl 2-[4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]propanedioate (CID 10322075) is ditert-butyl 2-[4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]propanedioate.
What is the SMILES notation for ditert-butyl 2-[4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]propanedioate?
The canonical SMILES for ditert-butyl 2-[4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]propanedioate is CC(=O)SCC(CCC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]propanedioate?
The InChIKey is IFJQNCCUHNHWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO7S/c1-14(24)31-13-15(23-19(27)30-22(8,9)10)11-12-16(17(25)28-20(2,3)4)18(26)29-21(5,6)7/h15-16H,11-13H2,1-10H3,(H,23,27).
What are the key properties of ditert-butyl 2-[4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]propanedioate?
ditert-butyl 2-[4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]propanedioate has a molecular weight of 461.62 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]propanedioate is sourced from PubChem (CID 10322075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).